(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one

C20H33NO4SSi — CID 101160395

IUPAC(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
SMILESCCCCN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H33NO4SSi/c1-7-8-14-21-15-17(25-27(5,6)20(2,3)4)18(19(21)22)26(23,24)16-12-10-9-11-13-16/h9-13,17-18H,7-8,14-15H2,1-6H3/t17-,18+/m1/s1
InChIKeyYTUACOLGTPQJIR-MSOLQXFVSA-N
MW411.64 g/mol
LogP3.86
Rot. Bonds7

About (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one

(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one (PubChem CID 101160395) has the molecular formula C20H33NO4SSi and a molecular weight of 411.64 g/mol. Its IUPAC name is (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
PubChem CID101160395
Molecular FormulaC20H33NO4SSi
Molecular Weight411.64 g/mol
Exact Mass411.19
IUPAC Name(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
SMILESCCCCN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c2ccccc2)C1=O
InChIInChI=1S/C20H33NO4SSi/c1-7-8-14-21-15-17(25-27(5,6)20(2,3)4)18(19(21)22)26(23,24)16-12-10-9-11-13-16/h9-13,17-18H,7-8,14-15H2,1-6H3/t17-,18+/m1/s1
InChIKeyYTUACOLGTPQJIR-MSOLQXFVSA-N
XLogP3.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
CID 134886788
[(2R,3S)-2-[[3-(benzenesulfonyl)oxiran-2-yl]methyl]oxan-3-yl]oxy-tert-butyl-dimethylsilane
CID 102288079
(3S)-1-benzyl-5-butyl-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxypyrrolidin-2-one
CID 101212293
[(2S,3S,5R)-2-benzyl-1-methyl-5-nonylpyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 11362468
(5S)-1-benzyl-5-[tert-butyl(dimethyl)silyl]oxypiperidin-2-one
CID 102262809
[(2R)-3-(benzenesulfonyl)oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10065485
(1S,2R,6S,7R)-3-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxy-2,7-dimethylcyclohept-3-en-1-ol
CID 139117918
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
[(1R,2R)-5-(benzenesulfonyl)-2-methylcyclohepta-3,5-dien-1-yl]oxy-tert-butyl-dimethylsilane
CID 102254190
methyl 2-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-oxopyrrolidin-1-yl]acetate
CID 23252616
(3S,4R)-3-(benzenesulfonyl)-1-tert-butyl-4-phenylpyrrolidin-2-one
CID 11199116
(5R,6S)-3-butyl-5,6-diphenyl-1,3-oxazinan-2-one
CID 101240736

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one (CID 101160395) is (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one is CCCCN1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](S(=O)(=O)c2ccccc2)C1=O.
What is the InChIKey of (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one?
The InChIKey is YTUACOLGTPQJIR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H33NO4SSi/c1-7-8-14-21-15-17(25-27(5,6)20(2,3)4)18(19(21)22)26(23,24)16-12-10-9-11-13-16/h9-13,17-18H,7-8,14-15H2,1-6H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one?
(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one has a molecular weight of 411.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one is sourced from PubChem (CID 101160395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).